GENERAL INFO

Title: 000071750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 11 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -816.650194816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6408 -1.0886 0.0007 4.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2972 -111.2998 -114.7880 13.3020 0.0094 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -816.650209833 Eh
Zero-point correction 0.227979 Eh
Thermal correction to Energy 0.242333 Eh
Thermal correction to Enthalpy 0.243278 Eh
Thermal correction to Gibbs Free Energy 0.186870 Eh
Sum of electronic and zero-point Energies -816.422231 Eh
Sum of electronic and thermal Energies -816.407876 Eh
Sum of electronic and thermal Enthalpies -816.406932 Eh
Sum of electronic and thermal Free Energies -816.463340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6289 -1.1380 -0.0007 4.7667

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7286 -111.5071 -114.7883 -12.7230 0.0093 0.0010

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